CID 22250249

1,7-dichloro-4-methoxyisoquinoline

Structural Information

Molecular Formula
C10H7Cl2NO
SMILES
COC1=CN=C(C2=C1C=CC(=C2)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO/c1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9/h2-5H,1H3
InChIKey
HOBCGPSQZNVUSJ-UHFFFAOYSA-N
Compound name
1,7-dichloro-4-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

226.99046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.99774 141.3
[M+Na]+ 249.97968 153.6
[M-H]- 225.98318 144.4
[M+NH4]+ 245.02428 161.1
[M+K]+ 265.95362 148.1
[M+H-H2O]+ 209.98772 136.2
[M+HCOO]- 271.98866 154.5
[M+CH3COO]- 286.00431 155.0
[M+Na-2H]- 247.96513 148.9
[M]+ 226.98991 146.5
[M]- 226.99101 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe